Mrv1718006171818022D          

 23 20  0  0  0  0            999 V2000
    1.4320   -1.2423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.2423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4078    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.7207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4320    1.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    0.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1529    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1529   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    0.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
 12 10  1  1  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 13 11  1  6  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  3   3   2   4  -1   6  -1
M  END
> <DATABASE_ID>
DB14080

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mg++].[H]N([C@@H](CS)C([O-])=O)C(C)=O.[H]N([C@@H](CS)C([O-])=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C5H9NO3S.Mg/c2*1-3(7)6-4(2-10)5(8)9;/h2*4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;;+2/p-2/t2*4-;/m00./s1

> <INCHI_KEY>
CDIFCTOKYOUYOT-SCGRZTRASA-L

> <FORMULA>
C10H16MgN2O6S2

> <MOLECULAR_WEIGHT>
348.67

> <EXACT_MASS>
348.03002029

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
15.053710210174426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) bis((2R)-2-acetamido-3-sulfanylpropanoate)

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
-0.7113127423333335

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.049469514327951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8175772994337542

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9961464741729809

> <JCHEM_POLAR_SURFACE_AREA>
69.22999999999999

> <JCHEM_REFRACTIVITY>
48.50450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) bis((2R)-2-acetamido-3-sulfanylpropanoate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14080

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetylcysteine magnesium

> <SYNONYMS>
Magnesium acetylcysteinate; Magnesium acetylcysteine

> <PRODUCTS>
Folene

$$$$